3-bromo-1-butyl-4-nitro-N-propan-2-ylpyrazol-5-amine

C10H17BrN4O2 — CID 58980435

IUPAC3-bromo-1-butyl-4-nitro-N-propan-2-ylpyrazol-5-amine
SMILESCCCCn1nc(Br)c([N+](=O)[O-])c1NC(C)C
InChIInChI=1S/C10H17BrN4O2/c1-4-5-6-14-10(12-7(2)3)8(15(16)17)9(11)13-14/h7,12H,4-6H2,1-3H3
InChIKeyKLJAKVDUHHHKMP-UHFFFAOYSA-N
MW305.18 g/mol
LogP3.17
Rot. Bonds6

About 3-bromo-1-butyl-4-nitro-N-propan-2-ylpyrazol-5-amine

3-bromo-1-butyl-4-nitro-N-propan-2-ylpyrazol-5-amine (PubChem CID 58980435) has the molecular formula C10H17BrN4O2 and a molecular weight of 305.18 g/mol. Its IUPAC name is 3-bromo-1-butyl-4-nitro-N-propan-2-ylpyrazol-5-amine.

Molecular Properties

Compound Name3-bromo-1-butyl-4-nitro-N-propan-2-ylpyrazol-5-amine
PubChem CID58980435
Molecular FormulaC10H17BrN4O2
Molecular Weight305.18 g/mol
Exact Mass304.05
IUPAC Name3-bromo-1-butyl-4-nitro-N-propan-2-ylpyrazol-5-amine
SMILESCCCCn1nc(Br)c([N+](=O)[O-])c1NC(C)C
InChIInChI=1S/C10H17BrN4O2/c1-4-5-6-14-10(12-7(2)3)8(15(16)17)9(11)13-14/h7,12H,4-6H2,1-3H3
InChIKeyKLJAKVDUHHHKMP-UHFFFAOYSA-N
XLogP3.17
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-nitro-1-(thietan-3-yl)-N-cyclohexyl-1h-pyrazol-5-amine
CID 171573698
1-[3-Bromo-4-nitro-1-(thietan-3-yl)-1h-pyrazol-5-yl]-piperazine
CID 171573702
3-bromo-N,1-diethyl-4-nitropyrazol-5-amine
CID 13007218
1-(5-bromo-2-ethyl-4-nitro-2H-pyrazol-3-ylamino)propan-2-ol
CID 13007219
3-Bromo-5-(2'-hydroxyethyl)amino-1-methyl-4-nitropyrazole
CID 22918624
3-Bromo-1-(2'hydroxyethyl)-5-methylamino-4-nitropyrazole
CID 22918627
3-Bromo-1-(2'-hydroxyethyl)-5-(2'-hydroxyethyl)amino-4-nitropyrazole
CID 22918633
3-Bromo-5-tert-butylamino-1-methyl-4-nitropyrazole
CID 22918636
3-Bromo-1-methyl-5-methylamino-4-nitropyrazole
CID 22918640
3-[3-Bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propyl methanesulfonate
CID 23158419
4-[3-Bromo-5-(ethylamino)-4-nitropyrazol-1-yl]butane-1-sulfonic acid
CID 23158421
4-[3-Bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]butane-1-sulfonic acid
CID 23158426

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-butyl-4-nitro-N-propan-2-ylpyrazol-5-amine?
The IUPAC name of 3-bromo-1-butyl-4-nitro-N-propan-2-ylpyrazol-5-amine (CID 58980435) is 3-bromo-1-butyl-4-nitro-N-propan-2-ylpyrazol-5-amine.
What is the SMILES notation for 3-bromo-1-butyl-4-nitro-N-propan-2-ylpyrazol-5-amine?
The canonical SMILES for 3-bromo-1-butyl-4-nitro-N-propan-2-ylpyrazol-5-amine is CCCCn1nc(Br)c([N+](=O)[O-])c1NC(C)C.
What is the InChIKey of 3-bromo-1-butyl-4-nitro-N-propan-2-ylpyrazol-5-amine?
The InChIKey is KLJAKVDUHHHKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN4O2/c1-4-5-6-14-10(12-7(2)3)8(15(16)17)9(11)13-14/h7,12H,4-6H2,1-3H3.
What are the key properties of 3-bromo-1-butyl-4-nitro-N-propan-2-ylpyrazol-5-amine?
3-bromo-1-butyl-4-nitro-N-propan-2-ylpyrazol-5-amine has a molecular weight of 305.18 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-butyl-4-nitro-N-propan-2-ylpyrazol-5-amine is sourced from PubChem (CID 58980435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).